GENERAL INFO

Title: 000033815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -665.372183917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 2.6479 0.1276 2.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2521 -86.9007 -92.9160 -4.7349 -1.8521 0.7423

JOB |

Energies

Energy Value Units
SCF Done: -665.372211218 Eh
Zero-point correction 0.289979 Eh
Thermal correction to Energy 0.306523 Eh
Thermal correction to Enthalpy 0.307467 Eh
Thermal correction to Gibbs Free Energy 0.244490 Eh
Sum of electronic and zero-point Energies -665.082232 Eh
Sum of electronic and thermal Energies -665.065688 Eh
Sum of electronic and thermal Enthalpies -665.064744 Eh
Sum of electronic and thermal Free Energies -665.127721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7267 -2.6692 -0.0633 2.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0340 -87.5646 -93.0215 4.8426 1.4428 0.4353

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